diethyl 2,2-difluorocyclohexane-1,1-dicarboxylate

C12H18F2O4 — CID 11832272

IUPACdiethyl 2,2-difluorocyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCCC1(F)F
InChIInChI=1S/C12H18F2O4/c1-3-17-9(15)11(10(16)18-4-2)7-5-6-8-12(11,13)14/h3-8H2,1-2H3
InChIKeyFOKHNPCGOLQVSM-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.31
Rot. Bonds4

About diethyl 2,2-difluorocyclohexane-1,1-dicarboxylate

diethyl 2,2-difluorocyclohexane-1,1-dicarboxylate (PubChem CID 11832272) has the molecular formula C12H18F2O4 and a molecular weight of 264.27 g/mol. Its IUPAC name is diethyl 2,2-difluorocyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,2-difluorocyclohexane-1,1-dicarboxylate
PubChem CID11832272
Molecular FormulaC12H18F2O4
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Namediethyl 2,2-difluorocyclohexane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCCCC1(F)F
InChIInChI=1S/C12H18F2O4/c1-3-17-9(15)11(10(16)18-4-2)7-5-6-8-12(11,13)14/h3-8H2,1-2H3
InChIKeyFOKHNPCGOLQVSM-UHFFFAOYSA-N
XLogP2.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl cyclohexane-1,1-dicarboxylate
CID 249270
Cyclohexanecarboxylic acid, 1-methyl-2-oxo-, ethyl ester
CID 227357
Dimethyl Cyclohexane-1,1-dicarboxylate
CID 10965525
Diethyl 2-methylcyclohexane-1,1-dicarboxylate
CID 272780
Methyl 4,4-difluoro-1-methylcyclohexane-1-carboxylate
CID 66582972
1-(3-Oxobutyl)-2-oxocyclohexane-1-carboxylic acid 1-(trifluoromethyl)-2,2,2-trifluoroethyl ester
CID 58591922
Diethyl ethyl(pentyl)propanedioate
CID 223299
Diethyl 2,2-difluorocycloheptane-1,1-dicarboxylate
CID 85713524
Diethyl 2,2-difluorocyclooctane-1,1-dicarboxylate
CID 85747825
Diethyl 2,2-difluoro-3,6,6-trimethylcyclohexane-1,1-dicarboxylate
CID 134918465
Diethyl 2,2-difluoro-3,7,7-trimethylcycloheptane-1,1-dicarboxylate
CID 134918830
Diethyl 2,2-difluoro-3,8,8-trimethylcyclooctane-1,1-dicarboxylate
CID 134918963

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-difluorocyclohexane-1,1-dicarboxylate?
The IUPAC name of diethyl 2,2-difluorocyclohexane-1,1-dicarboxylate (CID 11832272) is diethyl 2,2-difluorocyclohexane-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2,2-difluorocyclohexane-1,1-dicarboxylate?
The canonical SMILES for diethyl 2,2-difluorocyclohexane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCCCC1(F)F.
What is the InChIKey of diethyl 2,2-difluorocyclohexane-1,1-dicarboxylate?
The InChIKey is FOKHNPCGOLQVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O4/c1-3-17-9(15)11(10(16)18-4-2)7-5-6-8-12(11,13)14/h3-8H2,1-2H3.
What are the key properties of diethyl 2,2-difluorocyclohexane-1,1-dicarboxylate?
diethyl 2,2-difluorocyclohexane-1,1-dicarboxylate has a molecular weight of 264.27 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-difluorocyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 11832272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).